Structure of PDB 8gk8 Chain C Binding Site BS03

Receptor Information
>8gk8 Chain C (length=993) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQIKKLLVANRGEIAIRIFAAAAELDISTVAIYSNEDKSSLHRYKADESY
LVGSDLGPAESYLNIERIIDVAKQANVDAIHPGYGFLSENEQFARRCAEE
GIKFIGPHLEHLDMFGDKVKARTTAIKADLPVIIDNPKHIEVQVIGDEHG
NIVHLFERDCSVQRRHQKVVEVAPSVGLSPTLRQRICDAAIQLMENIKYV
NAGTVEFLVSGDEFFFIEVNPRVQVEHTITEMVTGIDIVKTQILVAAGAD
LFGEEINMPQQKDITTLGYAIQCRITTEDPLNDFMPDTGTIIAYRSSGGF
GVRLDAGDGFQGAEISPYYDSLLVKLSTHAISFKQAEEKMVRSLREMRIR
GVKTNIPFLINVMKNKKFTSGDYTTKFIEETPELFDIQPSLDRGTKTLEY
IGNVTINGFPNVEKRPKPDYELASIPTVSSSKIASFSGTKQLLDEVGPKG
VAEWVKKQDDVLLTDTTFRDAHQSLLATRVRTKDMINIASKTADVFKDGF
SLEMWGGATFDVAYNFLKENPWERLERLRKAIPNVLFQMLLRASNAVGYK
NYPDNVIHKFVQESAKAGIDVFRIFDSLNWVDQMKVANEAVQEAGKISEG
TICYTGDILNPERSNIYTLEYYVKLAKELEREGFHILAIKDMAGLLKPKA
AYELIGELKSAVDLPIHLHTHDTSGNGLLTYKQAIDAGVDIIDTAVASMS
GLTSQPSANSLYYALNGFPRHLRTDIEGMESLSHYWSTVRTYYSDFESDI
KSPNTEIYQHEMPGGQYSNLSQQAKSLGLGERFDEVKDMYRRVNFLFGDI
VKVTPSSKVVGDMALYMVQNDLDEQSVITDGYKLDFPESVVSFFKGEIGQ
PVNGFNKDLQAVILKGQEALTARPGEYLEPVDFEKVRELLEEEQQGPVTE
QDIISYVLYPKVYEQYIQTRNQYGNLSLLDTPTFFFGMRNGETVEIEIDK
GKRLIIKLETISEPDENGNRTIYYAMNGQARRIYIKDENMKME
Ligand information
Ligand IDBTI
InChIInChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKeyARDNWGMSCXSPBF-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC=O)NC(=O)N2
FormulaC10 H16 N2 O2 S
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
ChEMBL
DrugBankDB07497
ZINCZINC000036470912
PDB chain8gk8 Chain C Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gk8 R21A Staphylococcus aureus pyruvate carboxylase
Resolution2.68 Å
Binding residue
(original residue number in PDB)		N475 V476 F481 F588 K590 F1006
Binding residue
(residue number reindexed from 1)		N403 V404 F409 F516 K518 F934
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.1: pyruvate carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004736 pyruvate carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006094 gluconeogenesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gk8, PDBe:8gk8, PDBj:8gk8
PDBsum8gk8
PubMed37603581
UniProtA0A3A5LTU8

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